4-(trans-4-n-Pentylcyclohexyl)benzonitrile

Introduction

CAS No. :	61204-01-1	MDL No. :	MFCD00075548
Formula :	C18H25N	Boiling Point :	No data available
Linear Structure Formula :	H(CH2)5C6H10C6H4CN	InChI Key :	FURZYCFZFBYJBT-UHFFFAOYSA-N
M.W :	255.40	Pubchem ID :	109063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.08
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	6.59
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.17
Consensus Log Po/w :	5.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.48
Solubility :	0.000848 mg/ml ; 0.00000332 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.89
Solubility :	0.000033 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.00051 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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